NPASS drugs

Drug Information

Drug ID:	NPD8066
Drug Name:
Molecular Formula:	C37H46Cl2N4O4S
Canonical SMILES:	CCOc1cc(ccc1C1=N[C@@]([C@@](N1C(=O)N1CCN(CC1)CCS(=O)(=O)C)(C)c1ccc(cc1)Cl)(C)c1ccc(cc1)Cl)C(C)(C)C
Standard InCHI:	InChI=1S/C37H46Cl2N4O4S/c1-8-47-32-25-28(35(2,3)4)13-18-31(32)33-40-36(5,26-9-14-29(38)15-10-26)37(6,27-11-16-30(39)17-12-27)43(33)34(44)42-21-19-41(20-22-42)23-24-48(7,45)46/h9-18,25H,8,19-24H2,1-7H3/t36-,37+/m0/s1
Standard InCHIKey:	CMIJXZWOIKQHLL-PQQNNWGCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8066

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	362
0.1-0.2	1757
0.2-0.3	8757
0.3-0.4	4996
0.4-0.5	12929
0.5-0.6	2018
0.6-0.7	71
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6422	NPC208280
Remote Similarity	0.6311	NPC228206
Remote Similarity	0.6308	NPC249996
Remote Similarity	0.6296	NPC477526
Remote Similarity	0.6291	NPC476202
Remote Similarity	0.6244	NPC195538
Remote Similarity	0.6239	NPC478008
Remote Similarity	0.6238	NPC123323
Remote Similarity	0.6227	NPC234318
Remote Similarity	0.6207	NPC25084
Remote Similarity	0.6207	NPC247639
Remote Similarity	0.6193	NPC189908
Remote Similarity	0.6157	NPC329731
Remote Similarity	0.6154	NPC478007
Remote Similarity	0.6131	NPC90844
Remote Similarity	0.6131	NPC95075
Remote Similarity	0.6131	NPC253883
Remote Similarity	0.6126	NPC477527
Remote Similarity	0.6119	NPC473716
Remote Similarity	0.6119	NPC475597
Remote Similarity	0.6114	NPC317145
Remote Similarity	0.6114	NPC63646
Remote Similarity	0.6114	NPC10908
Remote Similarity	0.6114	NPC276890
Remote Similarity	0.6114	NPC317439
Remote Similarity	0.6114	NPC227060
Remote Similarity	0.6114	NPC76682
Remote Similarity	0.6114	NPC307682
Remote Similarity	0.6114	NPC198498
Remote Similarity	0.6114	NPC115284
Remote Similarity	0.6089	NPC476568
Remote Similarity	0.6085	NPC129518
Remote Similarity	0.6085	NPC12424
Remote Similarity	0.6085	NPC251580
Remote Similarity	0.6085	NPC41376
Remote Similarity	0.6083	NPC4910
Remote Similarity	0.6082	NPC471614
Remote Similarity	0.6078	NPC244112
Remote Similarity	0.607	NPC219162
Remote Similarity	0.6068	NPC221864
Remote Similarity	0.6068	NPC216816
Remote Similarity	0.6066	NPC164608
Remote Similarity	0.6063	NPC85381
Remote Similarity	0.6058	NPC475393
Remote Similarity	0.605	NPC51957
Remote Similarity	0.605	NPC106295
Remote Similarity	0.605	NPC144863
Remote Similarity	0.605	NPC16107
Remote Similarity	0.605	NPC210437
Remote Similarity	0.605	NPC476144
Remote Similarity	0.6045	NPC41122
Remote Similarity	0.6045	NPC318805
Remote Similarity	0.604	NPC13397
Remote Similarity	0.6039	NPC205255
Remote Similarity	0.6039	NPC119649
Remote Similarity	0.6039	NPC230956
Remote Similarity	0.6039	NPC235143
Remote Similarity	0.6039	NPC271388
Remote Similarity	0.603	NPC130926
Remote Similarity	0.6028	NPC293093
Remote Similarity	0.602	NPC130941
Remote Similarity	0.602	NPC7467
Remote Similarity	0.601	NPC79402
Remote Similarity	0.601	NPC254700
Remote Similarity	0.601	NPC80759
Remote Similarity	0.6	NPC256012
Remote Similarity	0.6	NPC268503
Remote Similarity	0.6	NPC240841
Remote Similarity	0.6	NPC250846
Remote Similarity	0.6	NPC317272
Remote Similarity	0.6	NPC42549
Remote Similarity	0.5991	NPC73492
Remote Similarity	0.5991	NPC59827
Remote Similarity	0.5991	NPC184933
Remote Similarity	0.5991	NPC474498
Remote Similarity	0.5991	NPC299990
Remote Similarity	0.599	NPC7393
Remote Similarity	0.599	NPC470925
Remote Similarity	0.599	NPC92541
Remote Similarity	0.598	NPC26601
Remote Similarity	0.598	NPC18614
Remote Similarity	0.598	NPC247298
Remote Similarity	0.5972	NPC243454
Remote Similarity	0.5972	NPC475479
Remote Similarity	0.5971	NPC29647
Remote Similarity	0.5963	NPC276120
Remote Similarity	0.5959	NPC325568
Remote Similarity	0.5953	NPC32064
Remote Similarity	0.5953	NPC283999
Remote Similarity	0.5952	NPC231198
Remote Similarity	0.5952	NPC471651
Remote Similarity	0.5948	NPC277306
Remote Similarity	0.5948	NPC469442
Remote Similarity	0.5947	NPC52801
Remote Similarity	0.5946	NPC476565
Remote Similarity	0.5945	NPC239584
Remote Similarity	0.5943	NPC241055
Remote Similarity	0.5942	NPC79328
Remote Similarity	0.5933	NPC60186
Remote Similarity	0.5931	NPC326316
Remote Similarity	0.5931	NPC81733
Remote Similarity	0.5931	NPC52475
Remote Similarity	0.5929	NPC475654
Remote Similarity	0.5924	NPC195392
Remote Similarity	0.5922	NPC41178
Remote Similarity	0.5922	NPC76079
Remote Similarity	0.5922	NPC138487
Remote Similarity	0.5922	NPC216459
Remote Similarity	0.592	NPC245974
Remote Similarity	0.5917	NPC229373
Remote Similarity	0.5917	NPC8836
Remote Similarity	0.5917	NPC223690
Remote Similarity	0.5917	NPC54654
Remote Similarity	0.5917	NPC181796
Remote Similarity	0.5917	NPC185639
Remote Similarity	0.5917	NPC49075
Remote Similarity	0.5917	NPC251735
Remote Similarity	0.5917	NPC311973
Remote Similarity	0.5917	NPC42663
Remote Similarity	0.5917	NPC328155
Remote Similarity	0.5917	NPC222661
Remote Similarity	0.5917	NPC239824
Remote Similarity	0.5917	NPC285931
Remote Similarity	0.5917	NPC217748
Remote Similarity	0.5917	NPC290582
Remote Similarity	0.5917	NPC271013
Remote Similarity	0.5917	NPC182052
Remote Similarity	0.5917	NPC279228
Remote Similarity	0.5917	NPC104196
Remote Similarity	0.5917	NPC290005
Remote Similarity	0.5917	NPC258657
Remote Similarity	0.5917	NPC90998
Remote Similarity	0.5917	NPC7715
Remote Similarity	0.5917	NPC15414
Remote Similarity	0.5916	NPC471306
Remote Similarity	0.5916	NPC471321
Remote Similarity	0.5913	NPC194699
Remote Similarity	0.5913	NPC22014
Remote Similarity	0.5913	NPC219350
Remote Similarity	0.5909	NPC474915
Remote Similarity	0.5909	NPC213206
Remote Similarity	0.5909	NPC328750
Remote Similarity	0.5909	NPC188163
Remote Similarity	0.5907	NPC181905
Remote Similarity	0.5907	NPC474200
Remote Similarity	0.5905	NPC233650
Remote Similarity	0.5904	NPC255253
Remote Similarity	0.5901	NPC259350
Remote Similarity	0.5901	NPC223236
Remote Similarity	0.5899	NPC220961
Remote Similarity	0.5897	NPC25539
Remote Similarity	0.5894	NPC323443
Remote Similarity	0.5894	NPC146288
Remote Similarity	0.5894	NPC180756
Remote Similarity	0.5891	NPC476151
Remote Similarity	0.589	NPC302275
Remote Similarity	0.589	NPC274716
Remote Similarity	0.589	NPC167116
Remote Similarity	0.589	NPC254441
Remote Similarity	0.5887	NPC478005
Remote Similarity	0.5882	NPC283207
Remote Similarity	0.5882	NPC274026
Remote Similarity	0.5877	NPC134858
Remote Similarity	0.5877	NPC209377
Remote Similarity	0.5877	NPC311357
Remote Similarity	0.5877	NPC168409
Remote Similarity	0.5874	NPC315257
Remote Similarity	0.5872	NPC286119
Remote Similarity	0.5869	NPC66573
Remote Similarity	0.5865	NPC476572
Remote Similarity	0.5864	NPC232872
Remote Similarity	0.5864	NPC302245
Remote Similarity	0.5864	NPC95426
Remote Similarity	0.5864	NPC16357
Remote Similarity	0.5859	NPC314682
Remote Similarity	0.5856	NPC473407
Remote Similarity	0.5856	NPC473378
Remote Similarity	0.5856	NPC281581
Remote Similarity	0.5856	NPC206900
Remote Similarity	0.5851	NPC471314
Remote Similarity	0.5851	NPC471315
Remote Similarity	0.585	NPC136860
Remote Similarity	0.585	NPC128019
Remote Similarity	0.585	NPC476567
Remote Similarity	0.5849	NPC90984
Remote Similarity	0.5849	NPC56887
Remote Similarity	0.5849	NPC193853
Remote Similarity	0.5849	NPC223077
Remote Similarity	0.5848	NPC471113
Remote Similarity	0.5845	NPC189266
Remote Similarity	0.5845	NPC204828
Remote Similarity	0.5845	NPC295691
Remote Similarity	0.5845	NPC5238
Remote Similarity	0.5845	NPC469817
Remote Similarity	0.5845	NPC127674
Remote Similarity	0.5845	NPC93593
Remote Similarity	0.5845	NPC99659
Remote Similarity	0.5845	NPC30779
Remote Similarity	0.5845	NPC276588
Remote Similarity	0.5845	NPC54379

Drug Structure

NPD8066 OpenBabel08211712042D 48 52 0 0 1 0 0 0 0 0999 V2000 10.2380 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6221 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3620 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 4.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 2.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9290 2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 4.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 5.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 4.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0238 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1444 5.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 5.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 4.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3109 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 4.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 -0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5566 6.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 4.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 1.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6418 1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6710 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 3.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5933 2.6456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9634 6.9689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 5.3221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 2.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9508 2.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 7 48 1 0 0 0 0 8 47 1 0 0 0 0 9 14 1 0 0 0 0 9 26 2 0 0 0 0 10 15 2 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 2 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 18 2 0 0 0 0 13 28 1 0 0 0 0 14 29 2 0 0 0 0 15 29 1 0 0 0 0 16 30 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 32 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 35 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 47 1 0 0 0 0 33 40 2 0 0 0 0 33 43 1 0 0 0 0 34 42 1 0 0 0 0 34 43 1 0 0 0 0 34 44 2 0 0 0 0 36 37 1 6 0 0 0 36 40 1 0 0 0 0 37 6 1 1 0 0 0 37 43 1 0 0 0 0 45 48 2 0 0 0 0 46 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002456; DCL000611
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56952026
ChEBI
CAS Number

Drug Properties

Molecular Weight	712.26
ALogP	2.7195
MLogP	4.32
XLogP	8.678
HDA	7
HBD	0
Rotatable Bonds	20
TPSA	90.9
RO5 Violation	2